5-(2-chlorophenyl)-1H-pyrazol-3-amine

• ChemBase ID: 124287
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: c1(cc(n[nH]1)N)c1c(Cl)cccc1
• Canonical SMILES: Nc1n[nH]c(c1)c1ccccc1Cl
• InChI: InChI=1S/C9H8ClN3/c10-7-4-2-1-3-6(7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
• InChIKey: CCHHJUFHNSRPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(2-chlorophenyl)-1H-pyrazol-3-amine
• Synonyms: 5-(2-chlorophenyl)-1H-pyrazol-3-amine

Database IDs

• PubChem SID: 162218640
• PubChem CID: 4714954

CALCULATED PROPERTIES

• Acid pKa: 14.99951
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2082212
• LogD (pH = 7.4): 2.2141564
• Log P: 2.2142324
• Molar Refractivity: 54.5778 cm^3
• Polarizability: 21.07886 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true